1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C21H30IN5OS — CID 119147279

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 119147279) has the molecular formula C21H30IN5OS and a molecular weight of 527.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 119147279
• Molecular Formula: C21H30IN5OS
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.12
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: Cc1nc(CN2CCC(C/N=C(\N)NC3CCOc4ccccc43)CC2)cs1.I
• InChI: InChI=1S/C21H29N5OS.HI/c1-15-24-17(14-28-15)13-26-9-6-16(7-10-26)12-23-21(22)25-19-8-11-27-20-5-3-2-4-18(19)20;/h2-5,14,16,19H,6-13H2,1H3,(H3,22,23,25);1H
• InChIKey: ZYSRHTQSFANYOR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 75.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 119147279) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is Cc1nc(CN2CCC(C/N=C(\N)NC3CCOc4ccccc43)CC2)cs1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is ZYSRHTQSFANYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.HI/c1-15-24-17(14-28-15)13-26-9-6-16(7-10-26)12-23-21(22)25-19-8-11-27-20-5-3-2-4-18(19)20;/h2-5,14,16,19H,6-13H2,1H3,(H3,22,23,25);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 527.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119147279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).